N-(2-thiophen-2-ylpropan-2-yl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide

C17H27NO6S — CID 139295266

IUPACN-(2-thiophen-2-ylpropan-2-yl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide
SMILESCCCC(=O)N([C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O)C(C)(C)c1cccs1
InChIInChI=1S/C17H27NO6S/c1-4-6-12(20)18(17(2,3)11-7-5-8-25-11)13-15(22)14(21)10(9-19)24-16(13)23/h5,7-8,10,13-16,19,21-23H,4,6,9H2,1-3H3/t10-,13-,14-,15-,16?/m1/s1
InChIKeyGRCZRZBARORCRE-ZTNWJSEGSA-N
MW373.47 g/mol
LogP0.41
Rot. Bonds6

About N-(2-thiophen-2-ylpropan-2-yl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide

N-(2-thiophen-2-ylpropan-2-yl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide (PubChem CID 139295266) has the molecular formula C17H27NO6S and a molecular weight of 373.47 g/mol. Its IUPAC name is N-(2-thiophen-2-ylpropan-2-yl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide.

Molecular Properties

Compound NameN-(2-thiophen-2-ylpropan-2-yl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide
PubChem CID139295266
Molecular FormulaC17H27NO6S
Molecular Weight373.47 g/mol
Exact Mass373.16
IUPAC NameN-(2-thiophen-2-ylpropan-2-yl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide
SMILESCCCC(=O)N([C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O)C(C)(C)c1cccs1
InChIInChI=1S/C17H27NO6S/c1-4-6-12(20)18(17(2,3)11-7-5-8-25-11)13-15(22)14(21)10(9-19)24-16(13)23/h5,7-8,10,13-16,19,21-23H,4,6,9H2,1-3H3/t10-,13-,14-,15-,16?/m1/s1
InChIKeyGRCZRZBARORCRE-ZTNWJSEGSA-N
XLogP0.41
TPSA110.46 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 50.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2-thiophen-2-ylpropan-2-yl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide?
The IUPAC name of N-(2-thiophen-2-ylpropan-2-yl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide (CID 139295266) is N-(2-thiophen-2-ylpropan-2-yl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide.
What is the SMILES notation for N-(2-thiophen-2-ylpropan-2-yl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide?
The canonical SMILES for N-(2-thiophen-2-ylpropan-2-yl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide is CCCC(=O)N([C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O)C(C)(C)c1cccs1.
What is the InChIKey of N-(2-thiophen-2-ylpropan-2-yl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide?
The InChIKey is GRCZRZBARORCRE-ZTNWJSEGSA-N. The full InChI is InChI=1S/C17H27NO6S/c1-4-6-12(20)18(17(2,3)11-7-5-8-25-11)13-15(22)14(21)10(9-19)24-16(13)23/h5,7-8,10,13-16,19,21-23H,4,6,9H2,1-3H3/t10-,13-,14-,15-,16?/m1/s1.
What are the key properties of N-(2-thiophen-2-ylpropan-2-yl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide?
N-(2-thiophen-2-ylpropan-2-yl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide has a molecular weight of 373.47 g/mol, XLogP of 0.41, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-thiophen-2-ylpropan-2-yl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide is sourced from PubChem (CID 139295266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).